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Information card for entry 7205355
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Coordinates | 7205355.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | 2-(2-Diethylamino-3-hexyl-2-(3-(3-hexyl-3H-benzoselenazol-2- ylidenemethyl)-4-oxocyclobut-2-enylidenemethyl)-3-hexylbenzoselenazol-3- ium trifluoromethanesulfonate |
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Chemical name | 2-[2-Diethylamino-3-hexyl-2-[3-(3-hexyl-3H-benzoselenazol-2-ylidenemethyl)-4- oxocyclobut-2-enylidenemethyl]-3-hexylbenzoselenazol-3-ium trifluoromethanesulfonate |
Formula | C37 H46 F3 N3 O4 S Se2 |
Calculated formula | C37 H46 F3 N3 O4 S Se2 |
SMILES | [se]1c([n+](c2ccccc12)CCCCCC)/C=C\1C(=C(C1=O)C=C1[Se]c2ccccc2N1CCCCCC)N(CC)CC.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Crystal structures of a benzoselenazole-derived squarylium cyanine dye and three derivatives substituted at the central squaric ring |
Authors of publication | Santos, Paulo F.; Reis, Lucinda V.; Almeida, Paulo; Lynch, Daniel E. |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 5 |
Pages of publication | 1333 |
a | 23.4215 ± 0.0009 Å |
b | 13.4127 ± 0.0003 Å |
c | 25.2899 ± 0.0009 Å |
α | 90° |
β | 112.482 ± 0.001° |
γ | 90° |
Cell volume | 7340.9 ± 0.4 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 7 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0955 |
Residual factor for significantly intense reflections | 0.0501 |
Weighted residual factors for significantly intense reflections | 0.096 |
Weighted residual factors for all reflections included in the refinement | 0.1127 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7205355.html
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